(2S)-N-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-[[(2S)-2-Methylamino-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-Methylsulfanylbutanoyl]-5-Oxopyrrolidine-2-Carboxamide
[CAS# 77160-85-1]

Identification

• Name: (2S)-N-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-[[(2S)-2-Methylamino-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-Methylsulfanylbutanoyl]-5-Oxopyrrolidine-2-Carboxamide
• Synonyms: (2S)-N-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-Methylsulfanyl-Butanoyl]-5-Oxo-Pyrrolidine-2-Carboxamide; (2S)-N-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-[[(2S)-2-Methylamino-1-Oxo-3-Phenylpropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-1-Oxoethyl]Amino]-1-Oxopentyl]Amino]-4-(Methylthio)-1-Oxobutyl]-5-Oxo-2-Pyrrolidinecarboxamide; (2S)-5-Keto-N-[(2S)-2-[[(2S)-4-Methyl-2-[[2-[[(2S)-2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]Pentanoyl]Amino]-4-(Methylthio)Butanoyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₃₇H₅₁N₇O₇S
• Molecular Weight: 737.91
• CAS Registry Number: 77160-85-1
• SMILES: [C@H](C(=O)NC([C@H]1NC(CC1)=O)=O)(NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC)CC2=CC=CC=C2)=O)CC3=CC=CC=C3)=O)=O)CC(C)C)=O)CCSC
• InChI: 1S/C37H51N7O7S/c1-23(2)19-29(37(51)42-27(17-18-52-4)35(49)44-34(48)26-15-16-31(45)40-26)41-32(46)22-39-33(47)30(21-25-13-9-6-10-14-25)43-36(50)28(38-3)20-24-11-7-5-8-12-24/h5-14,23,26-30,38H,15-22H2,1-4H3,(H,39,47)(H,40,45)(H,41,46)(H,42,51)(H,43,50)(H,44,48,49)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: FENXCFFAHGRCAH-IIZANFQQSA-N

Properties

• Density: 1.226g/cm³ (Cal.)
• Boiling point: 1117.992°C at 760 mmHg (Cal.)
• Flash point: 629.939°C (Cal.)